N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C39H34ClN3O6S — CID 22190330

About N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190330) has the molecular formula C39H34ClN3O6S and a molecular weight of 708.24 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190330
• Molecular Formula: C39H34ClN3O6S
• Molecular Weight: 708.24 g/mol
• Exact Mass: 707.19
• IUPAC Name: N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)cc1
• InChI: InChI=1S/C39H34ClN3O6S/c1-47-33-24-35(49-3)34(48-2)23-27(33)22-32(43-37(44)26-14-8-5-9-15-26)38(45)41-28-18-20-29(21-19-28)50-36(25-12-6-4-7-13-25)39(46)42-31-17-11-10-16-30(31)40/h4-24,36H,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b32-22-
• InChIKey: LOKYOWCHIASIKF-JDCMOKTRSA-N
• XLogP: 8.25
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190330) is N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is LOKYOWCHIASIKF-JDCMOKTRSA-N. The full InChI is InChI=1S/C39H34ClN3O6S/c1-47-33-24-35(49-3)34(48-2)23-27(33)22-32(43-37(44)26-14-8-5-9-15-26)38(45)41-28-18-20-29(21-19-28)50-36(25-12-6-4-7-13-25)39(46)42-31-17-11-10-16-30(31)40/h4-24,36H,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b32-22-.

What are the key properties of N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 708.24 g/mol, XLogP of 8.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).